ethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate

C19H17FO3 — CID 134251629

IUPACethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate
SMILESC=C(C)c1cc(-c2ccc(F)cc2)ccc1C(=O)C(=O)OCC
InChIInChI=1S/C19H17FO3/c1-4-23-19(22)18(21)16-10-7-14(11-17(16)12(2)3)13-5-8-15(20)9-6-13/h5-11H,2,4H2,1,3H3
InChIKeyVGANTMFKWWUYCF-UHFFFAOYSA-N
MW312.34 g/mol
LogP4.27
Rot. Bonds5

About ethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate

ethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate (PubChem CID 134251629) has the molecular formula C19H17FO3 and a molecular weight of 312.34 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate
PubChem CID134251629
Molecular FormulaC19H17FO3
Molecular Weight312.34 g/mol
Exact Mass312.12
IUPAC Nameethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate
SMILESC=C(C)c1cc(-c2ccc(F)cc2)ccc1C(=O)C(=O)OCC
InChIInChI=1S/C19H17FO3/c1-4-23-19(22)18(21)16-10-7-14(11-17(16)12(2)3)13-5-8-15(20)9-6-13/h5-11H,2,4H2,1,3H3
InChIKeyVGANTMFKWWUYCF-UHFFFAOYSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
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ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate
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ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate
CID 20515168
4-[3,4-bis(prop-1-en-2-yl)phenyl]-1,2-bis(prop-1-en-2-yl)benzene
CID 176568889
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate
CID 88774031
ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate
CID 118647237
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-oxoacetate
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ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid
CID 158963234

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate (CID 134251629) is ethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate is C=C(C)c1cc(-c2ccc(F)cc2)ccc1C(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate?
The InChIKey is VGANTMFKWWUYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO3/c1-4-23-19(22)18(21)16-10-7-14(11-17(16)12(2)3)13-5-8-15(20)9-6-13/h5-11H,2,4H2,1,3H3.
What are the key properties of ethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate?
ethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate has a molecular weight of 312.34 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate is sourced from PubChem (CID 134251629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).